Basic Information
| VGSC-DB ID | NA5107 | |
|---|---|---|
| PubChem CID | 132020491 | |
| IUPAC Name | 3-[5-chloro-6-(2-methylpropoxy)pyridin-3-yl]-N-ethylsulfonyl-1-methylindole-6-carboxamide | |
| Molecular Formula | C21H24ClN3O4S |
|
| Molecular Weight | 450.0g/mol | |
| IC50/EC50* (nM) | 154 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | CCS(=O)(=O)NC(=O)c1ccc2c(-c3cnc(OCC(C)C)c(Cl)c3)cn(C)c2c1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C21H24ClN3O4S/c1-5-30(27,28)24-20(26)14-6-7-16-17(11-25(4)19(16)9-14)15-8-18(22)21(23-10-15)29-12-13(2)3/h6-11,13H,5,12H2,1-4H3,(H,24,26) | |
| InChI Key | PMZAJXSRPAMGQD-UHFFFAOYSA-N | |
| Article DOI | 10.1021/acsmedchemlett.8b00038 | |
| PMID | 29541350 | |
| Authors | Blass, BE | |
| Institution | Temple University School of Pharmacy | |
Calculated Properties
| Heavy Atom Count | 30 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| logP | 4.22 | Computed by ADMETlab2.0 |
| logS | -4.83 | Computed by ADMETlab2.0 |
| logD | 3.21 | Computed by ADMETlab2.0 |